3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-3-yl)benzamide

• ChemBase编号: 646010
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(noc(c1)C)C1N(Cc2cc(C(=O)Nc3cnccc3)ccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-15-11-19(24-27-15)20-8-4-10-25(20)14-16-5-2-6-17(12-16)21(26)23-18-7-3-9-22-13-18/h2-3,5-7,9,11-13,20H,4,8,10,14H2,1H3,(H,23,26)
• InChIKey: FQICLXACLHVGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-3-yl)benzamide
• 别名: 3-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.629879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.453242
• LogD (pH = 7.4): 2.6837268
• Log P: 2.7766604
• 摩尔折射率: 105.9457 cm^3
• 极化性: 39.376106 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5